element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB9C7D3_oP80_57_d_3d3e_7d_de Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'x12', 'y12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4818', '1.5093848', '0.78513995', '0.71870363', '0.76042775', '0.54795457', '0.87360655', '0.95153967', '0.80147384', '0.65667968', '0.60568032', '0.66745651', '0.85936868', '0.87394316', '0.74009646', '0.61491126', '0.68116696', '0.77728108', '0.94123048', '0.92473547', '0.63577978', '0.45291702', '0.70323894', '0.23974483', '0.90329255', '0.36630359', '0.9575832', '0.23877099', '0.013304285', '0.62478471', '0.0072582501', '0.37652641', '0.62503292', '0.59925324', '0.32862225', '0.62531834', '0.8213452', '0.12377793', '0.91508629'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.71870363 0.76042775 0.25 ] [0.54795457 0.87360655 0.25 ] [0.95153967 0.80147384 0.25 ] [0.65667968 0.60568032 0.25 ] [0.23877099 0.01330429 0.62478471] [0.00725825 0.37652641 0.62503292] [0.59925324 0.32862225 0.62531834] [0.66745651 0.85936868 0.25 ] [0.87394316 0.74009646 0.25 ] [0.61491126 0.68116696 0.25 ] [0.77728108 0.94123048 0.25 ] [0.92473547 0.63577978 0.25 ] [0.45291702 0.70323894 0.25 ] [0.23974483 0.90329255 0.25 ] [0.36630359 0.9575832 0.25 ] [0.8213452 0.12377793 0.91508629]] spacegroup = 57 cell = [[8.4818, 0, 0], [0, 12.8023, 0], [0, 0, 6.6594]] ========================================= Step Time Energy fmax BFGS: 0 11:04:27 -286.320654 16.9432 BFGS: 1 11:04:27 -300.203558 9.7794 BFGS: 2 11:04:28 -301.631545 9.1934 BFGS: 3 11:04:28 -306.349724 6.5982 BFGS: 4 11:04:28 -304.651819 15.4448 BFGS: 5 11:04:28 -308.434401 3.4257 BFGS: 6 11:04:29 -309.069002 2.5369 BFGS: 7 11:04:29 -310.062446 9.4533 BFGS: 8 11:04:29 -310.949069 16.9473 BFGS: 9 11:04:31 -311.736420 20.3123 BFGS: 10 11:04:31 -312.095147 19.9109 BFGS: 11 11:04:32 -312.598339 19.4857 BFGS: 12 11:04:33 -312.863019 18.0359 BFGS: 13 11:04:34 -313.077182 16.5358 BFGS: 14 11:04:35 -313.288301 14.4679 BFGS: 15 11:04:36 -313.497123 12.7644 BFGS: 16 11:04:37 -313.704296 10.4480 BFGS: 17 11:04:37 -313.741561 4.0592 BFGS: 18 11:04:38 -314.010465 11.3019 BFGS: 19 11:04:39 -314.074025 8.4629 BFGS: 20 11:04:40 -314.155725 7.8711 BFGS: 21 11:04:41 -314.257035 7.3834 BFGS: 22 11:04:42 -314.364655 7.6774 BFGS: 23 11:04:42 -314.656091 7.7139 BFGS: 24 11:04:43 -314.766626 7.2616 BFGS: 25 11:04:44 -315.012506 6.7093 BFGS: 26 11:04:46 -315.639153 11.5266 BFGS: 27 11:04:46 -318.810288 9.9475 BFGS: 28 11:04:47 -318.452039 6.3426 BFGS: 29 11:04:49 -319.104096 6.0393 BFGS: 30 11:04:50 -319.547860 7.1799 BFGS: 31 11:04:51 -319.820400 7.7009 BFGS: 32 11:04:52 -319.966857 9.7775 BFGS: 33 11:04:53 -320.022410 8.9322 BFGS: 34 11:04:54 -320.082899 9.9055 BFGS: 35 11:04:54 -320.236671 11.1031 BFGS: 36 11:04:55 -320.309318 9.9237 BFGS: 37 11:04:55 -320.395289 9.6326 BFGS: 38 11:04:56 -320.477391 7.4033 BFGS: 39 11:04:57 -320.537853 6.2851 BFGS: 40 11:04:58 -320.581815 5.9458 BFGS: 41 11:04:58 -320.638741 5.4030 BFGS: 42 11:04:59 -320.697809 5.3752 BFGS: 43 11:05:00 -320.760877 5.0620 BFGS: 44 11:05:01 -320.834139 4.9937 BFGS: 45 11:05:02 -320.896884 4.7117 BFGS: 46 11:05:03 -320.959170 4.5443 BFGS: 47 11:05:03 -321.021072 4.2830 BFGS: 48 11:05:04 -321.079207 4.0777 BFGS: 49 11:05:04 -321.123318 3.8084 BFGS: 50 11:05:05 -321.326473 3.5537 BFGS: 51 11:05:06 -321.384865 3.3035 BFGS: 52 11:05:06 -321.438400 3.0634 BFGS: 53 11:05:07 -321.487600 2.7971 BFGS: 54 11:05:08 -321.525649 2.5678 BFGS: 55 11:05:09 -321.572731 2.3031 BFGS: 56 11:05:10 -321.612209 2.0746 BFGS: 57 11:05:10 -321.651628 1.7844 BFGS: 58 11:05:11 -321.686655 1.5565 BFGS: 59 11:05:12 -321.721005 1.2722 BFGS: 60 11:05:13 -321.752804 1.0442 BFGS: 61 11:05:14 -321.782543 0.8821 BFGS: 62 11:05:15 -321.811860 0.8785 BFGS: 63 11:05:15 -321.841371 0.8694 BFGS: 64 11:05:16 -321.869310 0.8387 BFGS: 65 11:05:17 -321.912351 0.8099 BFGS: 66 11:05:18 -321.943889 0.7537 BFGS: 67 11:05:19 -321.971927 0.7073 BFGS: 68 11:05:19 -322.154562 0.8537 BFGS: 69 11:05:20 -322.181755 1.1173 BFGS: 70 11:05:21 -322.207465 1.0400 BFGS: 71 11:05:22 -322.240148 1.1684 BFGS: 72 11:05:22 -322.273438 1.0386 BFGS: 73 11:05:23 -322.307952 0.9755 BFGS: 74 11:05:24 -322.344484 0.7987 BFGS: 75 11:05:25 -322.380599 0.7955 BFGS: 76 11:05:25 -322.412533 0.8725 BFGS: 77 11:05:26 -322.440989 0.9129 BFGS: 78 11:05:27 -322.467808 0.9823 BFGS: 79 11:05:28 -322.491855 0.9867 BFGS: 80 11:05:28 -322.519112 1.0501 BFGS: 81 11:05:30 -322.540012 1.0241 BFGS: 82 11:05:30 -322.561056 1.0586 BFGS: 83 11:05:31 -322.583324 1.0203 BFGS: 84 11:05:32 -322.604207 1.2266 BFGS: 85 11:05:32 -322.624588 1.4153 BFGS: 86 11:05:33 -322.648056 1.7478 BFGS: 87 11:05:34 -322.674166 2.0672 BFGS: 88 11:05:34 -322.703533 2.4022 BFGS: 89 11:05:35 -322.735950 2.5302 BFGS: 90 11:05:36 -322.769813 2.4022 BFGS: 91 11:05:36 -322.800346 2.0751 BFGS: 92 11:05:37 -322.829108 1.6964 BFGS: 93 11:05:38 -322.844316 1.6435 BFGS: 94 11:05:38 -322.853655 1.6798 BFGS: 95 11:05:39 -322.865936 1.7450 BFGS: 96 11:05:40 -322.882157 1.8211 BFGS: 97 11:05:41 -322.893734 1.9047 BFGS: 98 11:05:41 -322.905731 1.9835 BFGS: 99 11:05:42 -322.918518 2.0633 BFGS: 100 11:05:43 -322.931157 2.1417 BFGS: 101 11:05:43 -322.948531 2.2207 BFGS: 102 11:05:44 -322.961375 2.2970 BFGS: 103 11:05:44 -322.975659 2.3699 BFGS: 104 11:05:45 -322.992766 2.4424 BFGS: 105 11:05:46 -323.006711 2.5125 BFGS: 106 11:05:46 -323.020997 2.5806 BFGS: 107 11:05:47 -323.035638 2.6473 BFGS: 108 11:05:47 -323.050630 2.7115 BFGS: 109 11:05:49 -323.065962 2.7737 BFGS: 110 11:05:49 -323.081628 2.8336 BFGS: 111 11:05:50 -323.097614 2.8912 BFGS: 112 11:05:51 -323.113678 2.9469 BFGS: 113 11:05:51 -323.150508 3.0000 BFGS: 114 11:05:51 -323.166297 3.0530 BFGS: 115 11:05:52 -323.182703 3.1015 BFGS: 116 11:05:52 -323.199435 3.1494 BFGS: 117 11:05:52 -323.216493 3.1948 BFGS: 118 11:05:52 -323.233828 3.2382 BFGS: 119 11:05:53 -323.253560 3.2799 BFGS: 120 11:05:53 -323.274887 3.3199 BFGS: 121 11:05:54 -323.292279 3.3605 BFGS: 122 11:05:55 -323.312562 3.3963 BFGS: 123 11:05:55 -323.330636 3.4317 BFGS: 124 11:05:56 -323.348901 3.4643 BFGS: 125 11:05:56 -323.367960 3.4953 BFGS: 126 11:05:57 -323.389785 3.5253 BFGS: 127 11:05:57 -323.408965 3.5539 BFGS: 128 11:05:58 -323.425330 3.5805 BFGS: 129 11:05:58 -323.454042 3.6033 BFGS: 130 11:05:59 -323.473442 3.6277 BFGS: 131 11:06:00 -323.496075 3.6485 BFGS: 132 11:06:01 -323.516874 3.6689 BFGS: 133 11:06:01 -323.538465 3.6859 BFGS: 134 11:06:02 -323.560971 3.7017 BFGS: 135 11:06:03 -323.584491 3.7143 BFGS: 136 11:06:04 -323.609193 3.7259 BFGS: 137 11:06:04 -323.635208 3.7410 BFGS: 138 11:06:06 -323.672097 3.7613 BFGS: 139 11:06:07 -323.698095 3.8036 BFGS: 140 11:06:08 -323.739360 3.8180 BFGS: 141 11:06:09 -323.779262 3.8028 BFGS: 142 11:06:10 -323.811247 3.7803 BFGS: 143 11:06:11 -323.852033 3.7642 BFGS: 144 11:06:12 -323.880233 3.7177 BFGS: 145 11:06:13 -323.907747 3.6919 BFGS: 146 11:06:13 -323.935531 3.6243 BFGS: 147 11:06:14 -323.961239 3.5651 BFGS: 148 11:06:15 -323.982580 3.4638 BFGS: 149 11:06:15 -324.006586 3.3457 BFGS: 150 11:06:15 -324.031384 3.1549 BFGS: 151 11:06:16 -324.054480 3.0264 BFGS: 152 11:06:17 -324.071621 2.8567 BFGS: 153 11:06:17 -324.096451 2.6244 BFGS: 154 11:06:18 -324.113811 2.5889 BFGS: 155 11:06:18 -324.121266 2.6029 BFGS: 156 11:06:19 -324.125943 2.6289 BFGS: 157 11:06:19 -324.132844 2.6006 BFGS: 158 11:06:19 -324.135824 2.5327 BFGS: 159 11:06:20 -324.144133 2.4121 BFGS: 160 11:06:20 -323.990007 2.2834 BFGS: 161 11:06:21 -324.002845 2.0446 BFGS: 162 11:06:21 -324.014087 1.7377 BFGS: 163 11:06:22 -324.030804 1.9123 BFGS: 164 11:06:23 -324.053787 2.0062 BFGS: 165 11:06:23 -324.076348 2.1034 BFGS: 166 11:06:24 -324.094052 1.9778 BFGS: 167 11:06:24 -324.106564 1.6362 BFGS: 168 11:06:25 -324.118120 1.1952 BFGS: 169 11:06:26 -324.133084 0.9235 BFGS: 170 11:06:27 -324.143448 0.9839 BFGS: 171 11:06:27 -324.151600 1.1452 BFGS: 172 11:06:28 -324.157644 1.4074 BFGS: 173 11:06:29 -324.160805 1.5593 BFGS: 174 11:06:29 -324.163013 1.6768 BFGS: 175 11:06:30 -324.164665 1.6092 BFGS: 176 11:06:31 -324.166225 1.6030 BFGS: 177 11:06:31 -324.168280 1.5030 BFGS: 178 11:06:32 -324.169903 1.4981 BFGS: 179 11:06:32 -324.173149 1.4662 BFGS: 180 11:06:33 -324.177276 1.4764 BFGS: 181 11:06:33 -324.182118 1.4837 BFGS: 182 11:06:34 -324.187697 1.4992 BFGS: 183 11:06:35 -324.193817 1.5155 BFGS: 184 11:06:35 -324.197830 1.5333 BFGS: 185 11:06:36 -324.204395 1.5556 BFGS: 186 11:06:37 -324.210776 1.5856 BFGS: 187 11:06:37 -324.217201 1.6076 BFGS: 188 11:06:38 -324.223449 1.6231 BFGS: 189 11:06:39 -324.223112 1.6371 BFGS: 190 11:06:39 -324.228899 1.6346 BFGS: 191 11:06:40 -324.234247 1.6186 BFGS: 192 11:06:41 -324.239294 1.5921 BFGS: 193 11:06:42 -324.244122 1.5568 BFGS: 194 11:06:43 -324.248769 1.5121 BFGS: 195 11:06:43 -324.253279 1.4593 BFGS: 196 11:06:43 -324.257688 1.3984 BFGS: 197 11:06:44 -324.262029 1.3307 BFGS: 198 11:06:44 -324.265455 1.2567 BFGS: 199 11:06:45 -324.269784 1.1786 BFGS: 200 11:06:45 -324.274165 1.0958 BFGS: 201 11:06:46 -324.278632 1.0109 BFGS: 202 11:06:47 -324.283184 0.9304 BFGS: 203 11:06:47 -324.287755 0.8479 BFGS: 204 11:06:48 -324.291994 0.7496 BFGS: 205 11:06:49 -324.301370 0.6816 BFGS: 206 11:06:49 -324.302855 0.6216 BFGS: 207 11:06:50 -324.308812 0.6006 BFGS: 208 11:06:51 -324.313780 0.6219 BFGS: 209 11:06:51 -324.318845 0.6856 BFGS: 210 11:06:52 -324.324004 0.7818 BFGS: 211 11:06:52 -324.329246 0.9049 BFGS: 212 11:06:53 -324.334576 1.0812 BFGS: 213 11:06:53 -324.339954 1.2530 BFGS: 214 11:06:54 -324.345432 1.4448 BFGS: 215 11:06:55 -324.349817 1.6071 BFGS: 216 11:06:55 -324.360082 1.8104 BFGS: 217 11:06:56 -324.364370 1.9475 BFGS: 218 11:06:57 -324.370011 2.1461 BFGS: 219 11:06:57 -324.383246 2.1744 BFGS: 220 11:06:58 -324.390836 2.2349 BFGS: 221 11:06:58 -324.561986 2.1841 BFGS: 222 11:06:59 -324.569442 2.1598 BFGS: 223 11:06:59 -324.577455 2.1679 BFGS: 224 11:07:00 -324.585295 2.1417 BFGS: 225 11:07:00 -324.600364 2.0797 BFGS: 226 11:07:01 -324.607853 1.9723 BFGS: 227 11:07:01 -324.616934 1.8099 BFGS: 228 11:07:02 -324.625463 1.6175 BFGS: 229 11:07:02 -324.637597 1.4121 BFGS: 230 11:07:03 -324.644842 1.1983 BFGS: 231 11:07:03 -324.657887 0.9837 BFGS: 232 11:07:04 -324.669448 0.7798 BFGS: 233 11:07:05 -324.682177 0.6183 BFGS: 234 11:07:05 -324.696948 0.5310 BFGS: 235 11:07:06 -324.713659 0.5424 BFGS: 236 11:07:06 -324.734299 0.7560 BFGS: 237 11:07:07 -324.747784 0.9484 BFGS: 238 11:07:07 -324.749893 0.9783 BFGS: 239 11:07:08 -324.761327 0.9962 BFGS: 240 11:07:09 -324.774446 0.9241 BFGS: 241 11:07:10 -324.782819 0.9014 BFGS: 242 11:07:11 -324.790412 0.8343 BFGS: 243 11:07:12 -324.797883 0.8096 BFGS: 244 11:07:13 -324.806738 0.7997 BFGS: 245 11:07:13 -324.813805 0.7853 BFGS: 246 11:07:14 -324.827377 0.7644 BFGS: 247 11:07:15 -324.839795 0.8033 BFGS: 248 11:07:15 -324.848662 0.8654 BFGS: 249 11:07:16 -324.853530 0.7881 BFGS: 250 11:07:17 -324.857332 0.5474 BFGS: 251 11:07:17 -324.859779 0.4148 BFGS: 252 11:07:18 -324.862651 0.2727 BFGS: 253 11:07:18 -324.865041 0.1796 BFGS: 254 11:07:19 -324.867532 0.1836 BFGS: 255 11:07:20 -324.870639 0.2019 BFGS: 256 11:07:20 -324.878105 0.2113 BFGS: 257 11:07:20 -324.885516 0.2062 BFGS: 258 11:07:21 -324.895468 0.3661 BFGS: 259 11:07:22 -324.901818 0.4089 BFGS: 260 11:07:22 -324.906692 0.3595 BFGS: 261 11:07:23 -324.909046 0.3234 BFGS: 262 11:07:24 -324.910246 0.2761 BFGS: 263 11:07:25 -324.911186 0.2551 BFGS: 264 11:07:25 -324.912169 0.2551 BFGS: 265 11:07:25 -324.913082 0.2912 BFGS: 266 11:07:26 -324.913980 0.3505 BFGS: 267 11:07:27 -324.914989 0.4258 BFGS: 268 11:07:27 -324.916204 0.4747 BFGS: 269 11:07:28 -324.922597 0.4830 BFGS: 270 11:07:29 -324.923766 0.4172 BFGS: 271 11:07:29 -324.924466 0.3858 BFGS: 272 11:07:29 -324.925051 0.3910 BFGS: 273 11:07:30 -324.925933 0.4270 BFGS: 274 11:07:30 -324.927433 0.4900 BFGS: 275 11:07:31 -324.924957 0.5800 BFGS: 276 11:07:32 -324.927440 0.6232 BFGS: 277 11:07:32 -324.930122 0.6272 BFGS: 278 11:07:33 -324.926614 0.6053 BFGS: 279 11:07:33 -324.929139 0.5512 BFGS: 280 11:07:34 -324.931527 0.4831 BFGS: 281 11:07:34 -324.933739 0.3862 BFGS: 282 11:07:35 -324.937725 0.2836 BFGS: 283 11:07:36 -324.939560 0.1654 BFGS: 284 11:07:37 -324.941325 0.1257 BFGS: 285 11:07:38 -324.945800 0.1407 BFGS: 286 11:07:39 -324.947363 0.1594 BFGS: 287 11:07:39 -324.945998 0.1302 BFGS: 288 11:07:40 -324.946596 0.1253 BFGS: 289 11:07:40 -324.946882 0.1183 BFGS: 290 11:07:41 -324.947085 0.1249 BFGS: 291 11:07:41 -324.947217 0.1180 BFGS: 292 11:07:42 -324.947310 0.1237 BFGS: 293 11:07:43 -324.947388 0.1234 BFGS: 294 11:07:44 -324.947448 0.1254 BFGS: 295 11:07:45 -324.947505 0.1268 BFGS: 296 11:07:45 -324.947532 0.1270 BFGS: 297 11:07:46 -324.947552 0.1271 BFGS: 298 11:07:47 -324.947559 0.1268 BFGS: 299 11:07:47 -324.947565 0.1262 BFGS: 300 11:07:48 -324.947565 0.1261 BFGS: 301 11:07:49 -324.947565 0.1261 BFGS: 302 11:07:49 -324.947565 0.1261 BFGS: 303 11:07:50 -324.947567 0.1260 BFGS: 304 11:07:51 -324.947567 0.1261 BFGS: 305 11:07:52 -324.947569 0.1261 BFGS: 306 11:07:52 -324.947572 0.1262 BFGS: 307 11:07:52 -324.947578 0.1264 BFGS: 308 11:07:53 -324.947587 0.1267 BFGS: 309 11:07:53 -324.947603 0.1271 BFGS: 310 11:07:54 -324.947635 0.1276 BFGS: 311 11:07:55 -324.947699 0.1279 BFGS: 312 11:07:55 -324.947833 0.1277 BFGS: 313 11:07:56 -324.948125 0.1262 BFGS: 314 11:07:56 -324.948762 0.1218 BFGS: 315 11:07:57 -324.950112 0.1122 BFGS: 316 11:07:57 -324.951533 0.1075 BFGS: 317 11:07:58 -324.953058 0.1100 BFGS: 318 11:07:58 -324.954621 0.1032 BFGS: 319 11:07:59 -324.956133 0.0896 BFGS: 320 11:08:00 -324.957498 0.0957 BFGS: 321 11:08:00 -324.956673 0.1207 BFGS: 322 11:08:01 -324.957488 0.1606 BFGS: 323 11:08:02 -324.957819 0.2161 BFGS: 324 11:08:02 -324.957856 0.2326 BFGS: 325 11:08:03 -324.957878 0.2420 BFGS: 326 11:08:04 -324.957891 0.2488 BFGS: 327 11:08:04 -324.957896 0.2512 BFGS: 328 11:08:05 -324.957896 0.2538 BFGS: 329 11:08:05 -324.957895 0.2547 BFGS: 330 11:08:05 -324.957891 0.2568 BFGS: 331 11:08:06 -324.957890 0.2569 BFGS: 332 11:08:07 -324.957890 0.2569 BFGS: 333 11:08:07 -324.957889 0.2568 BFGS: 334 11:08:07 -324.957889 0.2564 BFGS: 335 11:08:08 -324.957889 0.2562 BFGS: 336 11:08:08 -324.957888 0.2557 BFGS: 337 11:08:09 -324.957888 0.2550 BFGS: 338 11:08:09 -324.957887 0.2538 BFGS: 339 11:08:10 -324.957887 0.2520 BFGS: 340 11:08:10 -324.957888 0.2493 BFGS: 341 11:08:11 -324.957893 0.2449 BFGS: 342 11:08:11 -324.957911 0.2380 BFGS: 343 11:08:12 -324.957968 0.2267 BFGS: 344 11:08:12 -324.958124 0.2077 BFGS: 345 11:08:12 -324.958533 0.1753 BFGS: 346 11:08:13 -324.959509 0.1221 BFGS: 347 11:08:14 -324.961445 0.1189 BFGS: 348 11:08:14 -324.963922 0.1072 BFGS: 349 11:08:15 -324.965642 0.0823 BFGS: 350 11:08:15 -324.968153 0.0427 BFGS: 351 11:08:16 -324.968206 0.0407 BFGS: 352 11:08:16 -324.968210 0.0391 BFGS: 353 11:08:17 -324.968211 0.0384 BFGS: 354 11:08:17 -324.968211 0.0378 BFGS: 355 11:08:18 -324.968211 0.0377 BFGS: 356 11:08:19 -324.968211 0.0378 BFGS: 357 11:08:20 -324.968211 0.0378 BFGS: 358 11:08:21 -324.968211 0.0379 BFGS: 359 11:08:21 -324.968211 0.0379 BFGS: 360 11:08:22 -324.968211 0.0379 BFGS: 361 11:08:22 -324.968211 0.0379 BFGS: 362 11:08:24 -324.968211 0.0379 BFGS: 363 11:08:24 -324.968211 0.0378 BFGS: 364 11:08:25 -324.968211 0.0378 BFGS: 365 11:08:25 -324.968212 0.0378 BFGS: 366 11:08:26 -324.968212 0.0377 BFGS: 367 11:08:27 -324.968213 0.0376 BFGS: 368 11:08:28 -324.968215 0.0375 BFGS: 369 11:08:28 -324.968219 0.0372 BFGS: 370 11:08:29 -324.968225 0.0367 BFGS: 371 11:08:30 -324.968238 0.0359 BFGS: 372 11:08:30 -324.968264 0.0344 BFGS: 373 11:08:30 -324.968319 0.0315 BFGS: 374 11:08:31 -324.968434 0.0271 BFGS: 375 11:08:32 -324.968654 0.0412 BFGS: 376 11:08:32 -324.968970 0.0471 BFGS: 377 11:08:33 -324.967258 0.0328 BFGS: 378 11:08:33 -324.967321 0.0122 BFGS: 379 11:08:33 -324.967330 0.0123 BFGS: 380 11:08:34 -324.967332 0.0110 BFGS: 381 11:08:35 -324.967332 0.0109 BFGS: 382 11:08:35 -324.967335 0.0105 BFGS: 383 11:08:35 -324.967337 0.0101 BFGS: 384 11:08:36 -324.967343 0.0094 BFGS: 385 11:08:36 -324.967352 0.0108 BFGS: 386 11:08:37 -324.967374 0.0145 BFGS: 387 11:08:37 -324.967422 0.0224 BFGS: 388 11:08:38 -324.967533 0.0357 BFGS: 389 11:08:39 -324.967780 0.0558 BFGS: 390 11:08:39 -324.968071 0.0691 BFGS: 391 11:08:40 -324.968317 0.0775 BFGS: 392 11:08:40 -324.968600 0.0666 BFGS: 393 11:08:41 -324.978918 0.0584 BFGS: 394 11:08:41 -324.979157 0.0554 BFGS: 395 11:08:42 -324.979375 0.0500 BFGS: 396 11:08:42 -324.979558 0.0433 BFGS: 397 11:08:43 -324.979699 0.0360 BFGS: 398 11:08:43 -324.979797 0.0284 BFGS: 399 11:08:44 -324.979853 0.0205 BFGS: 400 11:08:45 -324.979874 0.0121 BFGS: 401 11:08:45 -324.979880 0.0075 BFGS: 402 11:08:46 -324.979891 0.0076 BFGS: 403 11:08:46 -324.979905 0.0053 BFGS: 404 11:08:47 -324.979913 0.0018 BFGS: 405 11:08:48 -324.979915 0.0002 BFGS: 406 11:08:48 -324.979915 0.0001 BFGS: 407 11:08:49 -324.979915 0.0000 BFGS: 408 11:08:50 -324.979915 0.0000 BFGS: 409 11:08:51 -324.979915 0.0000 BFGS: 410 11:08:51 -324.979915 0.0000 BFGS: 411 11:08:52 -324.979915 0.0000 BFGS: 412 11:08:53 -324.979915 0.0000 BFGS: 413 11:08:54 -324.979915 0.0000 Minimization converged after 413 steps. Maximum force component: 6.857327695271982e-09 eV/Angstrom Maximum stress component: 9.514038902420832e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.70336845 0.80473952 0.25 ] [0.29663155 0.19526048 0.75 ] [0.29663155 0.30473952 0.25 ] [0.70336845 0.69526048 0.75 ] [0.48850181 0.96418001 0.25 ] [0.51149819 0.03581999 0.75 ] [0.51149819 0.46418001 0.25 ] [0.48850181 0.53581999 0.75 ] [0.9822369 0.83941231 0.25 ] [0.0177631 0.16058769 0.75 ] [0.0177631 0.33941231 0.25 ] [0.9822369 0.66058769 0.75 ] [0.66657781 0.62461049 0.25 ] [0.33342219 0.37538951 0.75 ] [0.33342219 0.12461049 0.25 ] [0.66657781 0.87538951 0.75 ] [0.25406097 0.97703723 0.58949384] [0.74593903 0.02296277 0.08949384] [0.74593903 0.47703723 0.91050616] [0.25406097 0.52296277 0.41050616] [0.74593903 0.02296277 0.41050616] [0.25406097 0.97703723 0.91050616] [0.25406097 0.52296277 0.08949384] [0.74593903 0.47703723 0.58949384] [0.00982798 0.33462793 0.60436231] [0.99017202 0.66537207 0.10436231] [0.99017202 0.83462793 0.89563769] [0.00982798 0.16537207 0.39563769] [0.99017202 0.66537207 0.39563769] [0.00982798 0.33462793 0.89563769] [0.00982798 0.16537207 0.10436231] [0.99017202 0.83462793 0.60436231] [0.61648593 0.30395535 0.60605446] [0.38351407 0.69604465 0.10605446] [0.38351407 0.80395535 0.89394554] [0.61648593 0.19604465 0.39394554] [0.38351407 0.69604465 0.39394554] [0.61648593 0.30395535 0.89394554] [0.61648593 0.19604465 0.10605446] [0.38351407 0.80395535 0.60605446] [0.63849587 0.899329 0.25 ] [0.36150413 0.100671 0.75 ] [0.36150413 0.399329 0.25 ] [0.63849587 0.600671 0.75 ] [0.8795493 0.78787747 0.25 ] [0.1204507 0.21212253 0.75 ] [0.1204507 0.28787747 0.25 ] [0.8795493 0.71212253 0.75 ] [0.60574167 0.71681975 0.25 ] [0.39425833 0.28318025 0.75 ] [0.39425833 0.21681975 0.25 ] [0.60574167 0.78318025 0.75 ] [0.76403185 0.98019349 0.25 ] [0.23596815 0.01980651 0.75 ] [0.23596815 0.48019349 0.25 ] [0.76403185 0.51980651 0.75 ] [0.93543442 0.6761795 0.25 ] [0.06456558 0.3238205 0.75 ] [0.06456558 0.1761795 0.25 ] [0.93543442 0.8238205 0.75 ] [0.41916656 0.72662235 0.25 ] [0.58083344 0.27337765 0.75 ] [0.58083344 0.22662235 0.25 ] [0.41916656 0.77337765 0.75 ] [0.21178527 0.92858 0.25 ] [0.78821473 0.07142 0.75 ] [0.78821473 0.42858 0.25 ] [0.21178527 0.57142 0.75 ] [0.37129231 0.0076594 0.25 ] [0.62870769 0.9923406 0.75 ] [0.62870769 0.5076594 0.25 ] [0.37129231 0.4923406 0.75 ] [0.84408109 0.09957881 0.92953519] [0.15591891 0.90042119 0.42953519] [0.15591891 0.59957881 0.57046481] [0.84408109 0.40042119 0.07046481] [0.15591891 0.90042119 0.07046481] [0.84408109 0.09957881 0.57046481] [0.84408109 0.40042119 0.42953519] [0.15591891 0.59957881 0.92953519]] cellpar = Cell([[7.964744884995419, -1.6646175986860604e-36, 0.0], [5.660384517562645e-36, 12.846789547060288, 0.0], [0.0, 0.0, 6.321954343688383]]) forces = [[ 3.54205408e-09 1.00729970e-09 3.89620518e-32] [-3.54205408e-09 -1.00729970e-09 0.00000000e+00] [-3.54205408e-09 1.00729970e-09 0.00000000e+00] [ 3.54205408e-09 -1.00729970e-09 -1.94810259e-32] [ 1.24399459e-11 -6.13238475e-10 0.00000000e+00] [-1.24399459e-11 6.13238475e-10 0.00000000e+00] [-1.24399459e-11 -6.13238475e-10 0.00000000e+00] [ 1.24399459e-11 6.13238475e-10 0.00000000e+00] [ 2.26827767e-10 5.09726093e-10 -2.49357131e-30] [-2.26827767e-10 -5.09726093e-10 2.49357131e-30] [-2.26827767e-10 5.09726093e-10 2.49357131e-30] [ 2.26827767e-10 -5.09726093e-10 -2.49357131e-30] [ 2.23197751e-09 -5.30854880e-10 0.00000000e+00] [-2.23197751e-09 5.30854880e-10 0.00000000e+00] [-2.23197751e-09 -5.30854880e-10 -3.89620518e-32] [ 2.23197751e-09 5.30854880e-10 0.00000000e+00] [-3.00489454e-09 4.84401187e-11 -3.89038153e-10] [ 3.00489454e-09 -4.84401187e-11 -3.89038153e-10] [ 3.00489454e-09 4.84401187e-11 3.89038153e-10] [-3.00489454e-09 -4.84401187e-11 3.89038153e-10] [ 3.00489454e-09 -4.84401187e-11 3.89038153e-10] [-3.00489454e-09 4.84401187e-11 3.89038153e-10] [-3.00489454e-09 -4.84401187e-11 -3.89038153e-10] [ 3.00489454e-09 4.84401187e-11 -3.89038153e-10] [-9.78377905e-11 -2.24923607e-10 7.74625562e-10] [ 9.78377905e-11 2.24923607e-10 7.74625562e-10] [ 9.78377905e-11 -2.24923607e-10 -7.74625562e-10] [-9.78377905e-11 2.24923607e-10 -7.74625562e-10] [ 9.78377905e-11 2.24923607e-10 -7.74625562e-10] [-9.78377905e-11 -2.24923607e-10 -7.74625562e-10] [-9.78377905e-11 2.24923607e-10 7.74625562e-10] [ 9.78377905e-11 -2.24923607e-10 7.74625562e-10] [ 6.32817304e-10 2.32857601e-10 -4.00898356e-10] [-6.32817304e-10 -2.32857601e-10 -4.00898356e-10] [-6.32817304e-10 2.32857601e-10 4.00898356e-10] [ 6.32817304e-10 -2.32857601e-10 4.00898356e-10] [-6.32817304e-10 -2.32857601e-10 4.00898356e-10] [ 6.32817304e-10 2.32857601e-10 4.00898356e-10] [ 6.32817304e-10 -2.32857601e-10 -4.00898356e-10] [-6.32817304e-10 2.32857601e-10 -4.00898356e-10] [-2.99186504e-09 -2.15566335e-09 0.00000000e+00] [ 2.99186504e-09 2.15566335e-09 7.79241035e-32] [ 2.99186504e-09 -2.15566335e-09 0.00000000e+00] [-2.99186504e-09 2.15566335e-09 0.00000000e+00] [-2.32158622e-09 2.08868049e-09 3.11696414e-31] [ 2.32158622e-09 -2.08868049e-09 -2.33772311e-31] [ 2.32158622e-09 2.08868049e-09 3.11696414e-31] [-2.32158622e-09 -2.08868049e-09 -1.55848207e-31] [-1.78731996e-09 9.29219658e-10 0.00000000e+00] [ 1.78731996e-09 -9.29219658e-10 0.00000000e+00] [ 1.78731996e-09 9.29219658e-10 0.00000000e+00] [-1.78731996e-09 -9.29219658e-10 -9.74051294e-33] [-2.84531737e-09 2.24990819e-09 4.98714263e-30] [ 2.84531737e-09 -2.24990819e-09 -2.49357131e-30] [ 2.84531737e-09 2.24990819e-09 4.98714263e-30] [-2.84531737e-09 -2.24990819e-09 -4.98714263e-30] [-1.49389729e-09 -3.15076308e-09 0.00000000e+00] [ 1.49389729e-09 3.15076308e-09 0.00000000e+00] [ 1.49389729e-09 -3.15076308e-09 0.00000000e+00] [-1.49389729e-09 3.15076308e-09 0.00000000e+00] [ 3.59919367e-10 8.41412406e-10 -2.49357131e-30] [-3.59919367e-10 -8.41412406e-10 4.98714263e-30] [-3.59919367e-10 8.41412406e-10 0.00000000e+00] [ 3.59919367e-10 -8.41412406e-10 0.00000000e+00] [-6.85732770e-09 -1.60096691e-09 -3.98971410e-29] [ 6.85732770e-09 1.60096691e-09 3.98971410e-29] [ 6.85732770e-09 -1.60096691e-09 0.00000000e+00] [-6.85732770e-09 1.60096691e-09 0.00000000e+00] [ 4.42114098e-09 -6.87774984e-10 3.89620518e-32] [-4.42114098e-09 6.87774984e-10 0.00000000e+00] [-4.42114098e-09 -6.87774984e-10 7.79241035e-32] [ 4.42114098e-09 6.87774984e-10 -7.79241035e-32] [-5.74974708e-09 -1.98397004e-09 -3.07638907e-09] [ 5.74974708e-09 1.98397004e-09 -3.07638907e-09] [ 5.74974708e-09 -1.98397004e-09 3.07638907e-09] [-5.74974708e-09 1.98397004e-09 3.07638907e-09] [ 5.74974708e-09 1.98397004e-09 3.07638907e-09] [-5.74974708e-09 -1.98397004e-09 3.07638907e-09] [-5.74974708e-09 1.98397004e-09 -3.07638907e-09] [ 5.74974708e-09 -1.98397004e-09 -3.07638907e-09]] stress = [ 5.57121734e-11 3.18258457e-11 9.51403890e-11 0.00000000e+00 0.00000000e+00 -1.57893374e-29] energy per atom = -4.007433921551447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0